iterations/neb0_image07_iter171_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:27:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.241 0.493- 6 1.63 5 1.64
2 0.599 0.465 0.418- 6 1.65 8 1.65
3 0.304 0.348 0.683- 7 1.65 5 1.66
4 0.354 0.544 0.508- 7 1.64 8 1.66
5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.63 2 1.65
7 0.291 0.510 0.656- 13 1.48 14 1.48 4 1.64 3 1.65
8 0.496 0.592 0.438- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.344 0.100 0.662- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.664 0.237 0.328- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.148 0.549 0.657- 7 1.48
14 0.369 0.585 0.758- 7 1.48
15 0.348 0.899 0.495- 18 0.75
16 0.459 0.650 0.306- 8 1.49
17 0.563 0.692 0.526- 8 1.49
18 0.317 0.839 0.528- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471192410 0.241071440 0.493242700
0.598984620 0.464612720 0.418383730
0.304380330 0.347948790 0.682914380
0.353614380 0.544110930 0.507770970
0.332352420 0.222186210 0.579008470
0.616141290 0.304238660 0.451679170
0.291042540 0.510255770 0.655694180
0.495919170 0.592110010 0.437932990
0.343917990 0.100160760 0.662325960
0.222198690 0.213641400 0.479323160
0.664291100 0.237133230 0.328180930
0.712824220 0.282197720 0.564013450
0.147789520 0.548821980 0.657207190
0.368873980 0.584538640 0.757963600
0.347997130 0.898621250 0.494860130
0.458728320 0.650242100 0.306075580
0.563243290 0.691538630 0.526462810
0.316594570 0.839087560 0.528018430
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47119241 0.24107144 0.49324270
0.59898462 0.46461272 0.41838373
0.30438033 0.34794879 0.68291438
0.35361438 0.54411093 0.50777097
0.33235242 0.22218621 0.57900847
0.61614129 0.30423866 0.45167917
0.29104254 0.51025577 0.65569418
0.49591917 0.59211001 0.43793299
0.34391799 0.10016076 0.66232596
0.22219869 0.21364140 0.47932316
0.66429110 0.23713323 0.32818093
0.71282422 0.28219772 0.56401345
0.14778952 0.54882198 0.65720719
0.36887398 0.58453864 0.75796360
0.34799713 0.89862125 0.49486013
0.45872832 0.65024210 0.30607558
0.56324329 0.69153863 0.52646281
0.31659457 0.83908756 0.52801843
position of ions in cartesian coordinates (Angst):
4.71192410 2.41071440 4.93242700
5.98984620 4.64612720 4.18383730
3.04380330 3.47948790 6.82914380
3.53614380 5.44110930 5.07770970
3.32352420 2.22186210 5.79008470
6.16141290 3.04238660 4.51679170
2.91042540 5.10255770 6.55694180
4.95919170 5.92110010 4.37932990
3.43917990 1.00160760 6.62325960
2.22198690 2.13641400 4.79323160
6.64291100 2.37133230 3.28180930
7.12824220 2.82197720 5.64013450
1.47789520 5.48821980 6.57207190
3.68873980 5.84538640 7.57963600
3.47997130 8.98621250 4.94860130
4.58728320 6.50242100 3.06075580
5.63243290 6.91538630 5.26462810
3.16594570 8.39087560 5.28018430
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1336
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710060E+03 (-0.1431868E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -2898.43126856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14684763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00012488
eigenvalues EBANDS = -269.82230683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.00602965 eV
energy without entropy = 371.00590478 energy(sigma->0) = 371.00598803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678038E+03 (-0.3551606E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -2898.43126856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14684763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477593
eigenvalues EBANDS = -637.63077551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20221203 eV
energy without entropy = 3.19743610 energy(sigma->0) = 3.20062005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9961655E+02 (-0.9929600E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -2898.43126856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14684763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533881
eigenvalues EBANDS = -737.25788656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.41433615 eV
energy without entropy = -96.42967496 energy(sigma->0) = -96.41944908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4605756E+01 (-0.4594016E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -2898.43126856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14684763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766517
eigenvalues EBANDS = -741.86596918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02009240 eV
energy without entropy = -101.03775757 energy(sigma->0) = -101.02598079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9490720E-01 (-0.9483366E-01)
number of electron 49.9999968 magnetization
augmentation part 2.6883972 magnetization
Broyden mixing:
rms(total) = 0.22575E+01 rms(broyden)= 0.22566E+01
rms(prec ) = 0.27587E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -2898.43126856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14684763
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740874
eigenvalues EBANDS = -741.96061995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11499960 eV
energy without entropy = -101.13240834 energy(sigma->0) = -101.12080252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8566356E+01 (-0.3049976E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1217398 magnetization
Broyden mixing:
rms(total) = 0.11848E+01 rms(broyden)= 0.11844E+01
rms(prec ) = 0.13166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -2999.45874064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93395046
PAW double counting = 3142.92082577 -3081.28924088
entropy T*S EENTRO = 0.02203883
eigenvalues EBANDS = -637.70044269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54864340 eV
energy without entropy = -92.57068224 energy(sigma->0) = -92.55598968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8469564E+00 (-0.1722698E+00)
number of electron 49.9999974 magnetization
augmentation part 2.0359552 magnetization
Broyden mixing:
rms(total) = 0.47811E+00 rms(broyden)= 0.47805E+00
rms(prec ) = 0.58154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1128 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3025.72928937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08969621
PAW double counting = 4840.96971041 -4779.45651558
entropy T*S EENTRO = 0.01982588
eigenvalues EBANDS = -612.61808032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70168702 eV
energy without entropy = -91.72151290 energy(sigma->0) = -91.70829564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3694667E+00 (-0.5243026E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0550845 magnetization
Broyden mixing:
rms(total) = 0.16398E+00 rms(broyden)= 0.16396E+00
rms(prec ) = 0.22256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.2007 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3041.18906690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37033156
PAW double counting = 5596.56107240 -5535.05686504
entropy T*S EENTRO = 0.01717821
eigenvalues EBANDS = -598.05783632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33222036 eV
energy without entropy = -91.34939857 energy(sigma->0) = -91.33794643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8107490E-01 (-0.1314385E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0576032 magnetization
Broyden mixing:
rms(total) = 0.42070E-01 rms(broyden)= 0.42048E-01
rms(prec ) = 0.84502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5663
2.4177 1.0990 1.0990 1.6497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3056.92738651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36823077
PAW double counting = 5896.34863563 -5834.89754041
entropy T*S EENTRO = 0.01668730
eigenvalues EBANDS = -583.18273797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25114546 eV
energy without entropy = -91.26783276 energy(sigma->0) = -91.25670789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) : 0.8293015E-02 (-0.4105947E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0472997 magnetization
Broyden mixing:
rms(total) = 0.29197E-01 rms(broyden)= 0.29186E-01
rms(prec ) = 0.52525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6532
2.4856 2.4856 0.9577 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3066.39023020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73751596
PAW double counting = 5909.62289476 -5848.18605080
entropy T*S EENTRO = 0.01729507
eigenvalues EBANDS = -574.06724296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24285244 eV
energy without entropy = -91.26014751 energy(sigma->0) = -91.24861746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4109502E-02 (-0.1117800E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0537346 magnetization
Broyden mixing:
rms(total) = 0.13358E-01 rms(broyden)= 0.13351E-01
rms(prec ) = 0.29204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6269
2.7571 1.8341 1.8341 0.9694 1.1833 1.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3068.04478802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66775622
PAW double counting = 5833.65058860 -5772.16922209
entropy T*S EENTRO = 0.01748232
eigenvalues EBANDS = -572.39174471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24696194 eV
energy without entropy = -91.26444427 energy(sigma->0) = -91.25278938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2880979E-02 (-0.2538591E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0531337 magnetization
Broyden mixing:
rms(total) = 0.89965E-02 rms(broyden)= 0.89956E-02
rms(prec ) = 0.18482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
3.4724 2.5531 1.9743 0.9744 1.0204 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3070.92171541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76866877
PAW double counting = 5852.74285092 -5791.26151751
entropy T*S EENTRO = 0.01739299
eigenvalues EBANDS = -569.61848842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24984292 eV
energy without entropy = -91.26723592 energy(sigma->0) = -91.25564059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3796857E-02 (-0.1196080E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0528765 magnetization
Broyden mixing:
rms(total) = 0.55069E-02 rms(broyden)= 0.55057E-02
rms(prec ) = 0.10013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
3.7762 2.4740 2.1215 0.9308 1.1354 1.1354 1.1888 1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3072.45780586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76860825
PAW double counting = 5843.12855079 -5781.64134909
entropy T*S EENTRO = 0.01740772
eigenvalues EBANDS = -568.09201733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25363978 eV
energy without entropy = -91.27104750 energy(sigma->0) = -91.25944235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2619911E-02 (-0.5042230E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0524408 magnetization
Broyden mixing:
rms(total) = 0.31092E-02 rms(broyden)= 0.31074E-02
rms(prec ) = 0.60748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
5.0479 2.5646 2.3733 0.9137 1.0638 1.2063 1.2063 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.01885812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77800246
PAW double counting = 5850.11520762 -5788.63007176
entropy T*S EENTRO = 0.01759751
eigenvalues EBANDS = -567.54110313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25625969 eV
energy without entropy = -91.27385720 energy(sigma->0) = -91.26212553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1889742E-02 (-0.2575413E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0515532 magnetization
Broyden mixing:
rms(total) = 0.31150E-02 rms(broyden)= 0.31140E-02
rms(prec ) = 0.46560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
5.7872 2.7134 2.2817 1.8444 0.9301 0.9301 1.1071 1.1071 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.42614295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78802437
PAW double counting = 5855.43205441 -5793.94993613
entropy T*S EENTRO = 0.01759455
eigenvalues EBANDS = -567.14270942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25814943 eV
energy without entropy = -91.27574398 energy(sigma->0) = -91.26401428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1313019E-02 (-0.1502607E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0518920 magnetization
Broyden mixing:
rms(total) = 0.12918E-02 rms(broyden)= 0.12912E-02
rms(prec ) = 0.22373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
6.7447 3.1114 2.4664 2.0998 1.0798 1.0798 1.1627 1.1627 1.1109 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.38296485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77814073
PAW double counting = 5851.31075764 -5789.82778858
entropy T*S EENTRO = 0.01755476
eigenvalues EBANDS = -567.17812789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25946245 eV
energy without entropy = -91.27701722 energy(sigma->0) = -91.26531404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.6495551E-03 (-0.7934957E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0524677 magnetization
Broyden mixing:
rms(total) = 0.11125E-02 rms(broyden)= 0.11118E-02
rms(prec ) = 0.15560E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0819
7.2731 3.7070 2.5986 2.2456 1.7574 1.1121 1.1121 1.1368 1.1368 0.9910
0.9910 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.30630263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77229980
PAW double counting = 5849.47178200 -5787.98753127
entropy T*S EENTRO = 0.01754425
eigenvalues EBANDS = -567.25086989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26011201 eV
energy without entropy = -91.27765626 energy(sigma->0) = -91.26596009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.3073852E-03 (-0.3887297E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0522306 magnetization
Broyden mixing:
rms(total) = 0.46771E-03 rms(broyden)= 0.46726E-03
rms(prec ) = 0.62669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1001
7.4867 4.3056 2.7134 2.4547 1.8223 1.0767 1.0767 1.1631 1.1631 1.0903
1.0903 0.9100 0.9482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.31050732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77344490
PAW double counting = 5850.28326751 -5788.79938491
entropy T*S EENTRO = 0.01756589
eigenvalues EBANDS = -567.24777120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26041939 eV
energy without entropy = -91.27798528 energy(sigma->0) = -91.26627469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6725184E-04 (-0.5943806E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0521897 magnetization
Broyden mixing:
rms(total) = 0.29310E-03 rms(broyden)= 0.29305E-03
rms(prec ) = 0.39450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0542
7.7133 4.3879 2.6532 2.4288 1.9112 1.1212 1.1212 1.1655 1.1655 1.1401
1.1401 1.0307 0.9184 0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.30260905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77305980
PAW double counting = 5850.40677546 -5788.92276851
entropy T*S EENTRO = 0.01755276
eigenvalues EBANDS = -567.25546285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26048664 eV
energy without entropy = -91.27803941 energy(sigma->0) = -91.26633757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2111220E-04 (-0.4514752E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0521411 magnetization
Broyden mixing:
rms(total) = 0.22213E-03 rms(broyden)= 0.22185E-03
rms(prec ) = 0.30150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9994
7.7486 4.4696 2.6832 2.3264 2.0243 1.0984 1.0984 1.2270 1.2270 1.1860
1.1860 1.0379 0.9139 0.8822 0.8822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.30772560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77349645
PAW double counting = 5850.67322744 -5789.18931574
entropy T*S EENTRO = 0.01754110
eigenvalues EBANDS = -567.25069714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26050776 eV
energy without entropy = -91.27804886 energy(sigma->0) = -91.26635479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1315998E-04 (-0.1647236E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0521591 magnetization
Broyden mixing:
rms(total) = 0.17557E-03 rms(broyden)= 0.17553E-03
rms(prec ) = 0.23005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0606
7.9678 4.9577 2.9658 2.6338 2.0969 1.8591 1.1258 1.1258 1.2194 1.2194
1.1290 1.1290 0.9017 0.9017 0.8682 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.30442355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77337401
PAW double counting = 5850.60919622 -5789.12528419
entropy T*S EENTRO = 0.01754893
eigenvalues EBANDS = -567.25389807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26052092 eV
energy without entropy = -91.27806985 energy(sigma->0) = -91.26637056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 419
total energy-change (2. order) :-0.6328034E-05 (-0.1483319E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0521591 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.38781454
-Hartree energ DENC = -3073.30145144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77318921
PAW double counting = 5850.58024753 -5789.09635935
entropy T*S EENTRO = 0.01755452
eigenvalues EBANDS = -567.25667346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26052725 eV
energy without entropy = -91.27808177 energy(sigma->0) = -91.26637875
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7294 2 -79.7215 3 -79.6703 4 -79.7700 5 -93.1391
6 -93.1753 7 -93.1483 8 -93.2135 9 -39.6889 10 -39.6425
11 -39.6607 12 -39.6629 13 -39.7524 14 -39.7546 15 -40.5826
16 -39.7456 17 -39.6849 18 -40.5871
E-fermi : -5.7495 XC(G=0): -2.5795 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3601 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.774 -0.022 -0.022 -0.005 0.027 0.027 0.006
-16.774 20.583 0.028 0.028 0.006 -0.035 -0.035 -0.008
-0.022 0.028 -10.244 0.012 -0.040 12.654 -0.016 0.054
-0.022 0.028 0.012 -10.256 0.062 -0.016 12.670 -0.083
-0.005 0.006 -0.040 0.062 -10.364 0.054 -0.083 12.813
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0.027 -0.035 -0.016 12.670 -0.083 0.022 -15.571 0.112
0.006 -0.008 0.054 -0.083 12.813 -0.072 0.112 -15.764
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.078 0.072 0.016 0.032 0.029 0.006
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0.078 0.070 2.254 -0.034 0.081 0.267 -0.019 0.055
0.072 0.070 -0.034 2.291 -0.120 -0.019 0.286 -0.084
0.016 0.014 0.081 -0.120 2.500 0.055 -0.084 0.431
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0.006 0.003 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 339.23981 1108.81538 -341.66950 -57.92307 -132.22630 -713.23191
Hartree 989.91643 1592.74841 490.63986 -45.99664 -86.01239 -463.15406
E(xc) -204.38187 -204.00207 -204.77294 0.06811 -0.16393 -0.64095
Local -1903.78542 -3263.61355 -738.53413 106.44102 212.09770 1152.23442
n-local 15.11148 14.82166 15.39634 -1.20147 0.48723 0.96783
augment 7.35519 7.04277 7.84526 0.08332 0.10831 0.74974
Kinetic 745.54120 734.12820 760.63067 -1.05169 5.76978 22.89751
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4701178 -2.5261526 -2.9313868 0.4195793 0.0604041 -0.1774092
in kB -5.5597441 -4.0473444 -4.6966014 0.6722404 0.0967780 -0.2842410
external PRESSURE = -4.7678967 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.311E+02 0.173E+03 0.629E+02 0.291E+02 -.182E+03 -.717E+02 0.185E+01 0.880E+01 0.897E+01 0.231E-03 -.553E-04 -.356E-04
-.187E+03 -.698E+02 0.113E+03 0.203E+03 0.762E+02 -.124E+03 -.163E+02 -.627E+01 0.104E+02 0.337E-03 0.201E-03 -.277E-03
0.985E+02 0.638E+02 -.215E+03 -.101E+03 -.713E+02 0.239E+03 0.259E+01 0.746E+01 -.246E+02 -.349E-03 -.100E-03 0.549E-03
0.124E+03 -.119E+03 0.790E+02 -.139E+03 0.117E+03 -.949E+02 0.150E+02 0.219E+01 0.156E+02 0.150E-03 0.318E-03 -.151E-03
0.101E+03 0.151E+03 -.129E+02 -.104E+03 -.154E+03 0.127E+02 0.256E+01 0.291E+01 0.219E+00 -.549E-03 0.288E-04 0.575E-03
-.167E+03 0.926E+02 0.342E+02 0.170E+03 -.946E+02 -.345E+02 -.253E+01 0.207E+01 0.309E+00 0.565E-03 0.524E-03 -.233E-03
0.100E+03 -.111E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.653E+00 -.236E+01 -.145E+01 -.842E-04 -.260E-03 0.411E-03
-.505E+02 -.161E+03 0.723E+02 0.510E+02 0.165E+03 -.726E+02 -.536E+00 -.374E+01 0.379E+00 0.446E-03 -.640E-04 -.195E-03
0.547E+01 0.426E+02 -.290E+02 -.524E+01 -.452E+02 0.309E+02 -.255E+00 0.266E+01 -.182E+01 -.387E-04 -.717E-04 0.564E-04
0.437E+02 0.194E+02 0.292E+02 -.461E+02 -.196E+02 -.313E+02 0.234E+01 0.180E+00 0.214E+01 -.706E-04 -.203E-04 0.863E-05
-.277E+02 0.269E+02 0.402E+02 0.287E+02 -.284E+02 -.429E+02 -.104E+01 0.144E+01 0.267E+01 0.508E-04 0.554E-05 -.416E-04
-.425E+02 0.148E+02 -.288E+02 0.444E+02 -.151E+02 0.310E+02 -.201E+01 0.490E+00 -.233E+01 0.612E-04 0.234E-04 0.849E-05
0.491E+02 -.201E+02 -.123E+02 -.523E+02 0.210E+02 0.123E+02 0.311E+01 -.831E+00 -.378E-01 -.359E-04 0.532E-05 0.553E-04
-.117E+02 -.301E+02 -.454E+02 0.134E+02 0.316E+02 0.477E+02 -.167E+01 -.161E+01 -.219E+01 0.485E-05 0.410E-04 0.711E-04
-.197E+01 -.168E+02 0.127E+02 0.409E+01 0.209E+02 -.149E+02 -.211E+01 -.402E+01 0.223E+01 0.921E-05 -.222E-04 0.359E-04
0.537E+01 -.288E+02 0.467E+02 -.608E+01 0.299E+02 -.495E+02 0.830E+00 -.126E+01 0.282E+01 0.405E-04 0.282E-04 -.357E-04
-.286E+02 -.405E+02 -.187E+02 0.300E+02 0.426E+02 0.205E+02 -.143E+01 -.210E+01 -.187E+01 -.449E-05 0.227E-04 -.157E-04
0.180E+02 0.329E+01 -.870E+01 -.201E+02 -.728E+01 0.109E+02 0.213E+01 0.399E+01 -.224E+01 0.367E-04 0.416E-04 0.182E-04
-----------------------------------------------------------------------------------------------
-.318E+01 -.998E+01 -.922E+01 -.391E-13 -.222E-13 -.728E-13 0.317E+01 0.100E+02 0.921E+01 0.800E-03 0.646E-03 0.805E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71192 2.41071 4.93243 -0.100892 -0.164468 0.118373
5.98985 4.64613 4.18384 -0.126153 0.136395 0.080998
3.04380 3.47949 6.82914 0.088833 0.010632 -0.145205
3.53614 5.44111 5.07771 0.213609 0.190334 -0.246791
3.32352 2.22186 5.79008 0.062249 0.002857 0.013708
6.16141 3.04239 4.51679 0.055163 -0.015887 -0.046799
2.91043 5.10256 6.55694 -0.060987 -0.057587 0.149864
4.95919 5.92110 4.37933 -0.032551 -0.054476 0.054458
3.43918 1.00161 6.62326 -0.015141 -0.018913 0.029101
2.22199 2.13641 4.79323 -0.038420 -0.030990 0.027498
6.64291 2.37133 3.28181 -0.026539 -0.007196 -0.008492
7.12824 2.82198 5.64013 -0.090635 0.155289 -0.083403
1.47790 5.48822 6.57207 -0.042157 0.005735 -0.031237
3.68874 5.84539 7.57964 0.024270 -0.027938 0.141442
3.47997 8.98621 4.94860 0.006648 -0.000024 -0.015612
4.58728 6.50242 3.06076 0.122490 -0.086986 0.012861
5.63243 6.91539 5.26463 -0.009022 -0.036488 -0.039902
3.16595 8.39088 5.28018 -0.030766 -0.000290 -0.010863
-----------------------------------------------------------------------------------
total drift: -0.005926 0.019919 -0.009465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2605272452 eV
energy without entropy= -91.2780817699 energy(sigma->0) = -91.26637875
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.236 2.968 0.005 4.209
3 1.242 2.957 0.006 4.204
4 1.239 2.967 0.005 4.211
5 0.673 0.953 0.302 1.928
6 0.671 0.953 0.308 1.932
7 0.676 0.964 0.304 1.945
8 0.673 0.947 0.296 1.917
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.11
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.078
User time (sec): 158.230
System time (sec): 0.848
Elapsed time (sec): 159.240
Maximum memory used (kb): 881836.
Average memory used (kb): N/A
Minor page faults: 157722
Major page faults: 0
Voluntary context switches: 4370